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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Molecular flow velocity using Doppler shifted Raman spectroscopy

Measurements of molecular flow velocity, static pressure, and translational temperature in the free-stream of a supersonic wind tunnel and behind the shock of a simple model are reviewed. Based on the free-stream demonstration using inverse Raman spectroscopy, an experiment is outlined to investigate the lee-side flow field above a swept delta wing and simulated spectra expected for the leading-edge vortex are included. The extension of the technique to hypersonic wind tunnels is also explored through the use of simulated spectra.

Exton, Reginald J.↗
NASA NTRS2020

High-resolution Infrared Spectroscopy of Hot Molecular Gas in AFGL 2591 and AFGL 2136: Accretion in the Inner Regions of Disks around Massive Young Stellar Objects

We have performed a high-resolution 4–13 μm spectral survey of the hot molecular gas associated with the massive protostars AFGL 2591 and AFGL 2136, utilizing the Echelon Cross Echelle Spectrograph (EXES) on board the Stratospheric Observatory for Infrared Astronomy, and the iSHELL instrument and Texas EchelonCross Echelle Spectrograph (TEXES) on the NASA Infrared Telescope Facility (IRTF). Here we present the results of this survey with analysis of CO, HCN, C2H2, NH3, and CS, deriving the physical conditions for each species. Also from the IRTF, iSHELL data at 3 μm for AFGL 2591are presented that show HCN and C2H2 in emission. In the EXES and TEXES data, all species are detected in absorption, and temperatures and abundances are found to be high (600 K and 10−6, respectively). Differences of up to an order of magnitude in the abundances of transitions that trace the same ground-state level are measured for HCN and C2H2. The mid-infrared continuum is known to originate in a disk, hence we attribute the infrared absorption to arise in the photosphere of the disk. As absorption lines require an outwardly decreasing temperature gradient, we conclude that the disk is heated in the midplane by viscous heating due to accretion. We attribute the near-IR emission lines to scattering by molecules in the upper layers of the disk photosphere. The absorption lines trace the disk properties at 50 au where high-temperature gasphase chemistry is taking place. Abundances are consistent with chemical models of the inner disk of Herbig disks.

Andrew Barr↗
DOE OSTI2024

Experimental validation of a collision-radiation dataset for molecular hydrogen in plasmas

Quantitative spectroscopy of molecular hydrogen has generated substantial demand, leading to the accumulation of diverse elementary process data encompassing radiative transitions, electron-impact transitions, predissociations, and quenching. However, their rates currently available are still sparse, and there are inconsistencies among those proposed by different authors. In this study, we demonstrate an experimental validation of such a molecular dataset by composing a collisional-radiative model (CRM) for molecular hydrogen and comparing experimentally obtained vibronic populations across multiple levels. From the population kinetics of molecular hydrogen, the importance of each elementary process in various parameter space is studied. In low-density plasmas (electron density ne≲1017 m−3) the excitation rates from the ground states and radiative decay rates, both of which have been reported previously, determine the excited state population. The inconsistency in the excitation rates affects the population distribution the most significantly in this parameter space. However, in higher density plasmas (ne≳1018 m−3), the excitation rates from excited states become important, which have never been reported in the literature, and may need to be approximated in some way. In order to validate these molecular datasets and approximated rates, we carried out experimental observations for two different hydrogen plasmas; a low-density radio frequency heated plasma (ne≈1016 m−3) and the Large Helical Device (LHD) divertor plasma (ne≳1018 m−3). The visible emission lines from EF1Σg+, HH¯1Σg+, D1Πu±, GK1Σg+, I1Πg±, J1Δg±, h3Σg+, e3Σu+, d3Πu±,g3Σg+, i3Πg±, and j3Δg± states were observed simultaneously and their population distributions were obtained from their intensities. We compared the observed population distributions with the CRM prediction, in particular the CRM with the rates compiled by Janev et al., Miles et al., and those calculated with the molecular convergent close-coupling (MCCC) method. The MCCC prediction gives the best agreement with the experiment, particularly for the emission from the low-density plasma. However, the population distribution in the LHD divertor shows a worse agreement with the CRM than those from low-density plasma, indicating the necessity of the precise excitation rates from excited states. We also found that the rates for the electron attachment is inconsistent with experimental results. This requires further investigation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Integrative computational investigation of the spectroscopy, dynamics, and controlling of molecular excitons in complex environments (Final Technical Report)

The major goal of this research project was to advance theoretical and computational capability to describe the dynamics and the spectroscopy of molecular excitons as reliably and efficiently as possible. Outcomes of the project contributed to new understanding of the interaction between light and molecular materials and ensuing dynamics of excited electronic states. These can assist experimentalists in developing novel methods to utilize quantum properties of molecules and molecular excitons for new energy harvesting and quantum information processing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Observation and measurement of molecular flow using stimulated Raman gain spectroscopy

The observation and measurement of frequency shifts in stimulated Raman gain spectroscopy resulting from subsonic molecular nitrogen flows emerging from a simple nozzle are reported. The flow velocity in the region of the measurement was determined to be 145 m/s with an accuracy of plus or minus 30 m/s. It is expected that significantly better flow-velocity resolution will be obtained in future experiments using inverse Raman scattering.

Herring, G. C.↗
DOE OSTI2025

Long timescale solvation dynamics and confinement: The case of non-ionic deep eutectic solvents of lauric acid and N-methylacetamide

Microscopic segregation and molecular heterogeneities in complex liquids are the result of the interplay between different intermolecular forces, all of which contribute to the energy landscape of the system. A consequence of the intricate energy landscape is the nontrivial effect on the solvation dynamics. Here, the impact of molecular heterogeneities on the solvation dynamics is studied using infrared spectroscopies and molecular dynamics simulations. In particular, this study focuses on the dynamical effect of nanoscopic heterogeneities present in deep eutectic solvents (DESs) composed of lauric acid (LA) and N-methylacetamide (NMA). To this end, a molecular probe containing a carbon triple bond is used as an infrared reporter. The results show that the vibrational probe is likely to be located in the NMA polar domains. Furthermore, the probe solvation dynamics derived from the 2DIR spectra presents a slowdown of its timescale with increasing LA concentration in the DES. Kubo modeling of the probe solvation dynamics shows a correlation between the amplitude of its long time component and the presence of molecular heterogeneities in the sample. Semiclassical modeling of the vibrational line shape of the triple bond stretch demonstrates that the heterogeneities affect the whole solvation dynamics of the system through the amplitudes of the frequency fluctuations. Molecular dynamics simulations confirm the experimental results and their interpretation by showing a slowdown of the solvation dynamics when the LA heterogeneities are present. Overall, the study presents a molecular framework to explain the effect of confinement created by nanoscopic LA heterogeneities on the solvation dynamics of the system.

Chemical compounds↗
DOE OSTI2025

AI-powered exploration of molecular vibrations, phonons, and spectroscopy

The vibrational dynamics of molecules and solids play a critical role in defining material properties, particularly their thermal behaviors. However, theoretical calculations of these dynamics are often computationally intensive, while experimental approaches can be technically complex and resource-demanding. Recent advancements in data-driven artificial intelligence (AI) methodologies have substantially enhanced the efficiency of these studies. This review explores the latest progress in AI-driven methods for investigating atomic vibrations, emphasizing their role in accelerating computations and enabling rapid predictions of lattice dynamics, phonon behaviors, molecular dynamics, and vibrational spectra. Key developments are discussed, including advancements in databases, structural representations, machine-learning interatomic potentials, graph neural networks, and other emerging approaches. Compared to traditional techniques, AI methods exhibit transformative potential, dramatically improving the efficiency and scope of research in materials science. The review concludes by highlighting the promising future of AI-driven innovations in the study of atomic vibrations.

Han, Bowen [Oak Ridge National Laboratory (ORNL), ↗
DOE OSTI2024

Utilizing Quantum Cascade Lasers for Ultranarrow Velocity Resolution and Quantum-State Selectivity in Molecular Beam Scattering and Spectroscopy

Here, we demonstrate the capability of a narrow linewidth quantum cascade laser (QCL) to selectively excite a very narrow velocity range of nitric oxide (σ ≤ 7(3) m/s) with a pure ro-vibrational quantum state. By implementing a counter-propagating geometry, the molecules are selectively excited according to the Doppler shift of the ro-vibrational transition frequency such that the velocity width associated with the excited molecules depends only on the QCL linewidth. We demonstrate a velocity distribution limited by the effective linewidth of our free-running QCL (Γ = 3.2 MHz). Our development provides a cost-effective, flexible approach to resolve quantum-state selective chemical dynamics with excellent velocity resolution in a wide variety of molecules with infrared-active transitions. This technique has been formulated to provide ultrahigh collisional energy resolution in molecular beams to delineate final quantum-state product pairs in studies of molecular collisions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2026

CH3OH and HCN in Interstellar Comet 3I/ATLAS Mapped with the ALMA Atacama Compact Array: Distinct Outgassing Behaviors and a Remarkably High CH3OH/HCN Production Rate Ratio

We report the detection of methanol (CH3OH) toward interstellar comet 3I/ATLAS using the At-acama Compact Array of the Atacama Large Millimeter/Submillimeter Array (ALMA) on UT 2025 August 28, September 18 and 22, and October 1, and of hydrogen cyanide (HCN) on September 12 and 15. These observations spanned pre-perihelion heliocentric distances (r H ) of 2.6 – 1.7 au. The molecules showed outgassing patterns distinct from one another, with HCN production being depleted in the sunward hemisphere of the coma, whereas CH3OH was enhanced in that direction. Statistical analysis of molecular scale lengths in 3I/ATLAS indicated that CH3OH included production from coma sources at Lp > 258 km at 99% confidence. However low signal-to-noise on long baselines, which sample emission on small spatial scales closest to the nucleus, prevented definitively ruling out CH3OH as purely a parent species. In contrast, HCN production was indistinguishable from direct nucleus sublimation. The CH3OH production rate increased sharply from August through October, including an uptick near the inner edge of the H2O sublimation zone at rH = 2 au. Compared to comets measured to date at radio wavelengths, the derived CH3OH/HCN ratios in 3I/ATLAS of 124+30−34 and 79+11−14on September 12 and 15, respectively, are among the most enriched values measured in any comet, surpassed only by anomalous solar system comet C/2016 R2 (PanSTARRS)

Comae↗
NASA NTRS2023

Gas Sources from the Coma and Nucleus of Comet 46P/Wirtanen Observed Using ALMA

Gas-phase molecules in cometary atmospheres (comae) originate primarily from (1) outgassing by the nucleus, (2) sublimation of icy grains in the near-nucleus coma, and (3) coma (photo)chemical processes. However, the majority of cometary gases observed at radio wavelengths have yet to be mapped, so their production/release mechanisms remain uncertain. Here we present observations of six molecular species toward comet 46P/Wirtanen, obtained using the Atacama Large Millimeter/submillimeter Array during the comet's unusually close (∼0.1 au) approach to Earth in 2018 December. Interferometric maps of HCN, CH 3 OH, CH 3 CN, H 2 CO, CS, and HNC were obtained at an unprecedented sky-projected spatial resolution of up to 25 km, enabling the nucleus and coma sources of these molecules to be accurately quantified. The HCN, CH 3 OH, and CH 3 CN spatial distributions are consistent with production by direct outgassing from (or very close to) the nucleus, with a significant proportion of the observed CH 3 OH originating from sublimation of icy grains in the near-nucleus coma (at a scale length L p = 36 ± 7 km). On the other hand, H 2 CO, CS, and HNC originate primarily from distributed coma sources (with L p values in the range 550–16,000 km), the identities of which remain to be established. The HCN, CH 3 OH, and HNC abundances in 46P are consistent with the average values previously observed in comets, whereas the H 2 CO, CH 3 CN, and CS abundances are relatively low.

Short period comets↗
DOE OSTI2025

Single-Molecule Vibrational Characterization of Binding Geometry Effects on Isocyanide–Metal Interactions

Isocyanide−metal binding is governed by σ-donation and π-back-bonding, which affects the isocyanide stretching energy, a characteristic probe for ligand−metal interactions. While extensive correlations exist between structure and spectroscopy in molecular isocyanide−metal systems, interactions of isocyanide with crystalline metallic surfaces, where ligands often bind in various geometries, remain underexplored. Conventional vibrational spectroscopies such as infrared and Raman spectroscopies lack the molecular-scale resolution to distinguish this binding inhomogeneity. In contrast, inelastic electron tunneling spectroscopy with scanning tunneling microscopy (STM-IETS) directly visualizes ligand adsorption geometries and their vibrational signatures. Using STM-IETS, we investigate a metal-adsorbed m -terphenyl isocyanide ligand and find that the adsorption geometry on Cu(100) induces a significant shift in isocyanide stretching frequency, more prominent than replacing Cu(100) with Ag(111). Density functional theory confirms that this shift arises from atomic-scale variations in coordination environments. This study elucidates how precise binding influences the vibrational fingerprints of isocyanide ligands, an often-overlooked factor in understanding the isocyanide−metal interplay.

77 NANOSCIENCE AND NANOTECHNOLOGY↗